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PUBCHEM-ZINC06634565

 MMsINC code: MMs03831234
Type: Ionized
Formula: C28H34N3O+
SMILES:   O=C(N1N=C\2C(CCC/C/2=C\c2ccccc2)C1c1ccccc1)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C28H33N3O/c1-21-15-17-30(18-16-21)20-26(32)31-28(23-11-6-3-7-12-23)25-14-8-13-24(27(25)29-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,21,25,28H,8,13-18,20H2,1H3/p+1/b24-19-/t25-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.6 g/mol  logS: -6.04231  SlogP: 4.2199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114058  Sterimol/B1: 3.19978  Sterimol/B2: 4.87368  Sterimol/B3: 5.74292
  Sterimol/B4: 7.53481  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 712.207  Positive charged surface: 521.979  Negative charged surface: 190.228  Volume: 452.375
  Hydrophobic surface: 655.877  Hydrophilic surface: 56.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03831233
PUBCHEM-ZINC06634565